CID 72214602

1393558-15-0

Structural Information

Molecular Formula

C₁₂H₁₅BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1CC2=C(C=CN=C2C1)Br

InChI

InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-6-8-9(13)4-5-14-10(8)7-15/h4-5H,6-7H2,1-3H3

InChIKey

SKSMTVZVEDNAFM-UHFFFAOYSA-N

Compound name

tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.03168 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.038956	163.0
[M+Na]+	321.020898	174.9
[M-H]-	297.024404	167.9
[M+NH4]+	316.065503	182.8
[M+K]+	336.994838	164.5
[M+H-H2O]+	281.028940	162.8
[M+HCOO]-	343.029881	179.1
[M+CH3COO]-	357.045531	197.6
[M+Na-2H]-	319.006346	168.3
[M]+	298.03113142	183.2
[M]-	298.03222858	183.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.